N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 865540
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: C(=O)(N[C@@H]1[C@@H]2[C@H](CC1)CCC2)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C18H20N4O/c23-18(22-16-7-6-12-3-1-5-15(12)16)14-10-20-17(21-11-14)13-4-2-8-19-9-13/h2,4,8-12,15-16H,1,3,5-7H2,(H,22,23)/t12-,15-,16-/m0/s1
• InChIKey: VEHSWURFLDBRSV-RCBQFDQVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2033615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0841327
• LogD (pH = 7.4): 2.0923467
• Log P: 2.0924532
• 摩尔折射率: 98.1838 cm^3
• 极化性: 34.031536 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.46
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 3